ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate

C31H25FN2O2S — CID 123191347

IUPACethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H25FN2O2S/c1-2-36-29(35)28-27(22-18-20-26(32)21-19-22)33-30(34-28)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,33,34)
InChIKeyIJIJDIOYSLGLBT-UHFFFAOYSA-N
MW508.62 g/mol
LogP7.48
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate (PubChem CID 123191347) has the molecular formula C31H25FN2O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate
PubChem CID123191347
Molecular FormulaC31H25FN2O2S
Molecular Weight508.62 g/mol
Exact Mass508.16
IUPAC Nameethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H25FN2O2S/c1-2-36-29(35)28-27(22-18-20-26(32)21-19-22)33-30(34-28)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,33,34)
InChIKeyIJIJDIOYSLGLBT-UHFFFAOYSA-N
XLogP7.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate (CID 123191347) is ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is IJIJDIOYSLGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O2S/c1-2-36-29(35)28-27(22-18-20-26(32)21-19-22)33-30(34-28)37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,33,34).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-tritylsulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 123191347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).